Crystallography Open Database

Information card for entry 4117312

Preview

Coordinates	4117312.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(3b-H)(PNNP)](PF6) (minor) (5c)
Formula	C53 H51 Cl5 F6 N2 O3 P3 Ru
Calculated formula	C52.75 H50.75 Cl5.25 F6 N2 O3 P3 Ru
Title of publication	Asymmetric Diels-Alder and Ficini Reactions with Alkylidene β-Ketoesters Catalyzed by Chiral Ruthenium PNNP Complexes: Mechanistic Insight
Authors of publication	Christoph Schotes; Martin Althaus; Raphael Aardoom; Antonio Mezzetti
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1331 - 1343
a	10.4554 ± 0.0014 Å
b	14.35 ± 0.002 Å
c	35.366 ± 0.005 Å
α	90°
β	95.133 ± 0.003°
γ	90°
Cell volume	5284.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117312.cif
74382	2013-02-26	cif/ Adding structures of 4117312 via cif-deposit CGI script.	4117312.cif